---------------------- --GRRM-GDSP 02-- ---------[ HELP ]


Atom Compound EQ TS Calculation Level
3 CO232B3LYP/6-31G(D)
3 HCN21B3LYP/6-31G(D)
3 H2O34UB3LYP/6-31G(DP) UpDC=20 DownDC=20
4 BCNO1325B3LYP/6-31G(D)
4 CN2O1233B3LYP/6-31G(D)
4 HCNO918B3LYP/6-31G(D)
4 HCNS1019B3LYP/6-31G(D)
4 HCClO915B3LYP/6-31G(D)
4 H2C221B3LYP/6-31G(D)
4 H2CO412MP2/6-31G
4 H2CO59B3LYP/6-31G
4 H2CO510B3LYP/6-31G(D)
4 H2CO2162UB3LYP/6-31G UpDC=20 DownDC=20
4 H2CO512B3LYP-D3/aug-cc-pVTZ
4 H2CS46B3LYP/6-31G(D)
4 H2N234B3LYP/6-31G(D)
4 H2O225B3LYP/6-31G(D)
4 H2OS37B3LYP/6-31G(D)
4 H2S225B3LYP/6-31G(D)
4 H3N11B3LYP/6-31G(D)
5 BCNOS123441B3LYP/6-31G(D)
5 CN2O231112B3LYP/6-31G(D)
5 HCN31977B3LYP/6-31G(D)
5 HC2NO49191B3LYP/6-31G(D)
5 HC3N1133B3LYP/6-31G(D)
5 H2CO21446B3LYP/6-31G(D)
5 H2C2O1232B3LYP/6-31G(D)
5 H2C2S1338B3LYP/6-31G(D)
5 H2CS21553B3LYP/6-31G(D)
5 H2CNCl2058B3LYP/6-31G(D)
5 H2N2O2072B3LYP/6-31G(D)
5 H3CN315B3LYP/6-31G(D)
5 H3NO515B3LYP/6-31G(D)
5 H3OCl312B3LYP/6-31G(D)
5 H4C11B3LYP/6-31G(D)
6 HC2NO22171054B3LYP/6-31G(D)
6 H2CO330155B3LYP/6-31G(D)
6 H2C2N263343B3LYP/6-31G(D)
6 H2C2O249215B3LYP/6-31G(D)
6 H2C2Cl21869B3LYP/6-31G(D)
6 H2C3O36161B3LYP/6-31G(D)
6 H2C41542B3LYP/6-31G(D)
6 H3CNO29157B3LYP/6-31G(D)
6 H3C2N1969B3LYP/6-31G(D)
6 H3N3949B3LYP/6-31G(D)
6 H4C228B3LYP/6-31G(D)
6 H4CO214B3LYP/6-31G(D)
6 H4N239B3LYP/6-31G(D)
7 H2C2O31791077B3LYP/6-31G(D)
7 H2C3O22031117B3LYP/6-31G(D)
7 H3CNO21571021B3LYP/6-31G(D)
7 H3C3N70431B3LYP/6-31G(D)
7 H3N3O96631B3LYP/6-31G(D)
7 H4CN220141B3LYP/6-31G(D)
7 H4CO21149B3LYP/6-31G(D)
7 H4C2O1595B3LYP/6-31G(D)
7 H4C3725B3LYP/6-31G(D)
7 H5CN211B3LYP/6-31G(D)
8 H2C2O45813932B3LYP/6-31G(D)
8 H3CNO36765181B3LYP/6-31G(D)
8 H4C2O2118782B3LYP/6-31G(D)
8 H4C2O2109710B3LYP/6-31G(D) Grid=UltraFine
8 H4C432171B3LYP/6-31G(D)
8 H4N459439B3LYP/6-31G(D)
8 H5BC2735B3LYP/6-31G(D)
8 H6B226B3LYP/6-31G(D)
8 H6BN28B3LYP/6-31G(D)
8 H6C227B3LYP/6-31G(D)
8 H6Si2621B3LYP/6-31G(D)
8 Si4O49144385B3LYP/6-31G(D)
9 H6CO2316B3LYP/6-31G(D)
9 H6C2O758B3LYP/6-31G(D)
9 H6C3745B3LYP/6-31G(D)
10 C4F693145B3LYP/6-31G(D)
10 H4C63561061B3LYP/6-31G(D) LADD5
10 H5C2NO2 Glycine1325B3LYP/6-31G(D) LADD5 NoBondRearrange from glycine
10 H5C2NO2269017351B3LYP/6-311++G(D,P)
10 H6C2O2122775B3LYP/6-31G(D)
10 H6C4106468RHF/6-31G
10 H6C499366B3LYP/6-31G(D)
11 H4C714884623B3LYP/6-31G(D)
11 H5C4NO33095716B3LYP/6-31G(D)
11 H6C3O2136910104B3LYP/6-31G(D)
12 H6C3O3 KHP98225B3LYP/6-31G(D) NoBondRearrange from KHP
12 H6C3O3 KHP85171B3LYP/6-31+G(D) NoBondRearrange from KHP
12 H6C5O25358252B3LYP/6-31G(D,P) LADD5
12 H6C6 Benzene272823566RHF/6-31G
12 H6C6 Benzene164413489B3LYP/6-31G(D)
12 H8C412122B3LYP/6-31G(D,P)
14 H10C4 Butane335B3LYP/6-31G(D)
15 H10C4O Butanol2001527B3LYP/6-31G(D)
16 H8C4O4 (H2CO)459152B3LYP-D3/cc-pVDZ LADD4 BondCondition DwnDC12 RST@cc-pVTZ
17 H12C5870B3LYP/6-31G(d)
17 H12C5961B3LYP-D3/6-31G(d) ReStruct UltraFineGrid
18 H12C6 Cyclohexane22RHF/STO-3G NoBondRearrange
18 H12C6 Cyclohexane22B3LYP/6-31G NoBondRearrange
18 H12C6 Cyclohexane22B3LYP/cc-pVTZ NoBondRearrange
24 H12C6O6 AlphaD-Glucose304434B3LYP/6-311++G(D,P) NoBondRearrange
24 H16O8 (H2O)8192360 B3LYP/6-31G(D) LADD5 EQOnly NoBondRearrange
26 H14C9O3135447RHF/STO-3G LADD4 NoBondRearrange
36 H24O12 (H2O)1252480MP2/6-31G LADD2 EQonly BondCondition
Click a chemical formula to see visualized data of the above samples. In case of big data with many EQ and TS, long time will be required for loading the data. Performances depend on your browser and its setting. Some big data in the above samples may undergo data transfer troubles.  GRRM-GDSP is a tool for visualizing results of the GRRM program  The new version of GRRM-GDSP 2.03 (2020.08.09 revised) can be downloaded from the following Link. GuideBook of GRRRM-GDSP(in Japanese)(PDF) (451 KB) GRRM-GDSP Package(Zip) (580 KB) ********************** GRRM-GDSP Version-02 ****************************
GRRM-GDSP displays chemical structures and reaction channels explored by the GRRM program [1-3]. (JMOL is not required for version-02.) Equilibrium structures (EQ) are numbered as EQ0, EQ1, EQ2, from the lowest energy. Downward Dissociation Channels (DDC) via transition states (TS) and Upward Dissociation Channels (UDC)are listed. Click [EQn], [TSn], [DDCn], [UDCn] to show structural pictures. Click Link to jump to the respective structure. Click the mid point between TSn and ( to show the energy profile for EQ-TS-EQ'(or DC). Click Animation in the Left for each [TSn] to start animation along IRC around the TSn. Click [o] in front of Links to open respective pictures. The following references [1-3] should be cited when publishing results obtained by the GRRM program. [1] Koichi Ohno and Satoshi Maeda, Chem. Phys. Lett. 384(2004)277-282. [2] Satoshi Maeda and Koichi Ohno, J.Phys.Chem.A 109(2005)5742-5753. [3] Koichi Ohno and Satoshi Maeda, J.Phys.Chem.A 110(2006)8933-8941.                 [ Top of this page ]